GENERAL INFO

Title: TpBr3CuNH_v2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C16H9BBr9CuN7O2S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1886.67657605 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4563 -5.3038 -0.0517 6.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5883 -299.6831 -315.1463 24.6464 -10.5382 3.1263

JOB |

Energies

Energy Value Units
SCF Done: -1886.67657605 Eh
Zero-point correction 0.253144 Eh
Thermal correction to Energy 0.292680 Eh
Thermal correction to Enthalpy 0.293624 Eh
Thermal correction to Gibbs Free Energy 0.172379 Eh
Sum of electronic and zero-point Energies -1886.423432 Eh
Sum of electronic and thermal Energies -1886.383896 Eh
Sum of electronic and thermal Enthalpies -1886.382952 Eh
Sum of electronic and thermal Free Energies -1886.504197 Eh

Spin

S^2

S**2 before annihilation = 0.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4563 -5.3038 -0.0517 6.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5883 -299.6831 -315.1463 24.6464 -10.5382 3.1263

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